1-(2-methoxyacetyl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 844531
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: C(c1c(CNC(=O)C2CCN(C(=O)COC)CC2)cccc1)(F)(F)F
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c1-25-11-15(23)22-8-6-12(7-9-22)16(24)21-10-13-4-2-3-5-14(13)17(18,19)20/h2-5,12H,6-11H2,1H3,(H,21,24)
• InChIKey: DRZRCQDWWKHSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.913123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3351079
• LogD (pH = 7.4): 1.3351078
• Log P: 1.3351079
• 摩尔折射率: 86.3998 cm^3
• 极化性: 32.303513 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6